[
  {
    "molid": "mol16215",
    "smiles": "O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1",
        "std_free_energy": -7.065626621246338,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@H]1CC[C@H](Nc2nc3c(c[nH+]2)nc(Nc2c(F)cc(F)cc2F)n3[C@H]2CCOC2)CC1",
        "std_free_energy": -0.5579293966293335,
        "relative_population": 0.20235865683109494
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O[C@H]1CC[C@H](Nc2ncc3nc([NH2+]c4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1",
        "std_free_energy": -0.35711055994033813,
        "relative_population": 0.1655416484114428
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O[C@H]1CC[C@H](Nc2ncc3[nH+]c(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1",
        "std_free_energy": 0.1513996720314026,
        "relative_population": 0.09955523175965103
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3[nH+]2)CC1",
        "std_free_energy": -0.45211419463157654,
        "relative_population": 0.1820400012258101
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O[C@H]1CC[C@H]([NH2+]c2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1",
        "std_free_energy": -1.1072611808776855,
        "relative_population": 0.3505044617720012
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]